3-[(Z)-7-(3,5-difluorophenyl)-5-imino-6-[[2-(4-methyl-2-oxo-5-propyl-1,3-dihydropyrrol-3-yl)acetyl]amino]hept-3-en-4-yl]cyclohexa-2,4-diene-1-carboxamide

C30H36F2N4O3 — CID 123379213

IUPAC3-[(Z)-7-(3,5-difluorophenyl)-5-imino-6-[[2-(4-methyl-2-oxo-5-propyl-1,3-dihydropyrrol-3-yl)acetyl]amino]hept-3-en-4-yl]cyclohexa-2,4-diene-1-carboxamide
SMILES[H]/N=C(C(=C/CC)\C1=CC(C(N)=O)CC=C1)/C(Cc1cc(F)cc(F)c1)NC(=O)CC1C(=O)NC(CCC)=C1C
InChIInChI=1S/C30H36F2N4O3/c1-4-7-23(19-9-6-10-20(14-19)29(34)38)28(33)26(13-18-11-21(31)15-22(32)12-18)35-27(37)16-24-17(3)25(8-5-2)36-30(24)39/h6-7,9,11-12,14-15,20,24,26,33H,4-5,8,10,13,16H2,1-3H3,(H2,34,38)(H,35,37)(H,36,39)/b23-7-,33-28+
InChIKeyPJCMLPAOBRUKPH-DWDYZWCFSA-N
MW538.64 g/mol
LogP4.55
Rot. Bonds12

About 3-[(Z)-7-(3,5-difluorophenyl)-5-imino-6-[[2-(4-methyl-2-oxo-5-propyl-1,3-dihydropyrrol-3-yl)acetyl]amino]hept-3-en-4-yl]cyclohexa-2,4-diene-1-carboxamide

3-[(Z)-7-(3,5-difluorophenyl)-5-imino-6-[[2-(4-methyl-2-oxo-5-propyl-1,3-dihydropyrrol-3-yl)acetyl]amino]hept-3-en-4-yl]cyclohexa-2,4-diene-1-carboxamide (PubChem CID 123379213) has the molecular formula C30H36F2N4O3 and a molecular weight of 538.64 g/mol. Its IUPAC name is 3-[(Z)-7-(3,5-difluorophenyl)-5-imino-6-[[2-(4-methyl-2-oxo-5-propyl-1,3-dihydropyrrol-3-yl)acetyl]amino]hept-3-en-4-yl]cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name3-[(Z)-7-(3,5-difluorophenyl)-5-imino-6-[[2-(4-methyl-2-oxo-5-propyl-1,3-dihydropyrrol-3-yl)acetyl]amino]hept-3-en-4-yl]cyclohexa-2,4-diene-1-carboxamide
PubChem CID123379213
Molecular FormulaC30H36F2N4O3
Molecular Weight538.64 g/mol
Exact Mass538.28
IUPAC Name3-[(Z)-7-(3,5-difluorophenyl)-5-imino-6-[[2-(4-methyl-2-oxo-5-propyl-1,3-dihydropyrrol-3-yl)acetyl]amino]hept-3-en-4-yl]cyclohexa-2,4-diene-1-carboxamide
SMILES[H]/N=C(C(=C/CC)\C1=CC(C(N)=O)CC=C1)/C(Cc1cc(F)cc(F)c1)NC(=O)CC1C(=O)NC(CCC)=C1C
InChIInChI=1S/C30H36F2N4O3/c1-4-7-23(19-9-6-10-20(14-19)29(34)38)28(33)26(13-18-11-21(31)15-22(32)12-18)35-27(37)16-24-17(3)25(8-5-2)36-30(24)39/h6-7,9,11-12,14-15,20,24,26,33H,4-5,8,10,13,16H2,1-3H3,(H2,34,38)(H,35,37)(H,36,39)/b23-7-,33-28+
InChIKeyPJCMLPAOBRUKPH-DWDYZWCFSA-N
XLogP4.55
TPSA125.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.64
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-7-(3,5-difluorophenyl)-5-imino-6-[[2-(4-methyl-2-oxo-5-propyl-1,3-dihydropyrrol-3-yl)acetyl]amino]hept-3-en-4-yl]cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 3-[(Z)-7-(3,5-difluorophenyl)-5-imino-6-[[2-(4-methyl-2-oxo-5-propyl-1,3-dihydropyrrol-3-yl)acetyl]amino]hept-3-en-4-yl]cyclohexa-2,4-diene-1-carboxamide (CID 123379213) is 3-[(Z)-7-(3,5-difluorophenyl)-5-imino-6-[[2-(4-methyl-2-oxo-5-propyl-1,3-dihydropyrrol-3-yl)acetyl]amino]hept-3-en-4-yl]cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 3-[(Z)-7-(3,5-difluorophenyl)-5-imino-6-[[2-(4-methyl-2-oxo-5-propyl-1,3-dihydropyrrol-3-yl)acetyl]amino]hept-3-en-4-yl]cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 3-[(Z)-7-(3,5-difluorophenyl)-5-imino-6-[[2-(4-methyl-2-oxo-5-propyl-1,3-dihydropyrrol-3-yl)acetyl]amino]hept-3-en-4-yl]cyclohexa-2,4-diene-1-carboxamide is [H]/N=C(C(=C/CC)\C1=CC(C(N)=O)CC=C1)/C(Cc1cc(F)cc(F)c1)NC(=O)CC1C(=O)NC(CCC)=C1C.
What is the InChIKey of 3-[(Z)-7-(3,5-difluorophenyl)-5-imino-6-[[2-(4-methyl-2-oxo-5-propyl-1,3-dihydropyrrol-3-yl)acetyl]amino]hept-3-en-4-yl]cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is PJCMLPAOBRUKPH-DWDYZWCFSA-N. The full InChI is InChI=1S/C30H36F2N4O3/c1-4-7-23(19-9-6-10-20(14-19)29(34)38)28(33)26(13-18-11-21(31)15-22(32)12-18)35-27(37)16-24-17(3)25(8-5-2)36-30(24)39/h6-7,9,11-12,14-15,20,24,26,33H,4-5,8,10,13,16H2,1-3H3,(H2,34,38)(H,35,37)(H,36,39)/b23-7-,33-28+.
What are the key properties of 3-[(Z)-7-(3,5-difluorophenyl)-5-imino-6-[[2-(4-methyl-2-oxo-5-propyl-1,3-dihydropyrrol-3-yl)acetyl]amino]hept-3-en-4-yl]cyclohexa-2,4-diene-1-carboxamide?
3-[(Z)-7-(3,5-difluorophenyl)-5-imino-6-[[2-(4-methyl-2-oxo-5-propyl-1,3-dihydropyrrol-3-yl)acetyl]amino]hept-3-en-4-yl]cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 538.64 g/mol, XLogP of 4.55, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-7-(3,5-difluorophenyl)-5-imino-6-[[2-(4-methyl-2-oxo-5-propyl-1,3-dihydropyrrol-3-yl)acetyl]amino]hept-3-en-4-yl]cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 123379213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).